FeO_(x)上AsH_(3)吸附净化的密度泛函研究  

Density functional study on adsorption and purification of AsH_(3)on FeO_(x)

作　　者：张艳琨 杨春晓 杨蒙 彭国建 吕振东 夏福婷 张秋林[2] ZHANG Yan-Kun;YANG Chun-Xiao;YANG Meng;PENG Guo-Jian;LV Zhen-Dong;XIA Fu-Ting;ZHANG Qiu-Lin(School of Chemistry and Environment,Yunnan Minzu University,Key laboratory of Resource Clean Conversion in Ethnic Regions,Kunming 650500,China;Faculty of Environmental Science and Engineering,Kunming University of Science and Technology,Kunming 650500,China)

机构地区：[1]云南民族大学化学与环境学院云南省高校民族地区资源清洁转化重点实验室,昆明650500 [2]昆明理工大学环境与工程学院,昆明650500

出　　处：《原子与分子物理学报》2023年第5期44-52,共9页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(21966033,21567030)。

摘　　要：基于密度泛函理论研究了AsH_(3)和O_(2)分子在α-Fe_(2)O_(3)(001)表面和FeO(100)表面的吸附及共吸附性质.结果表明:AsH_(3)和O_(2)分子在α-Fe_(2)O_(3)(001)表面最稳定的吸附构型都是Hollow吸附位点.AsH_(3)分子在FeO(100)表面最稳定的吸附位点为Top O吸附位点.O_(2)分子在FeO(100)表面最稳定的吸附位点为Hollow吸附位点.O_(2)分子在α-Fe_(2)O_(3)(001)和FeO(100)表面吸附后均被活化从而促进AsH_(3)分子的催化氧化.AsH_(3)分子在α-Fe_(2)O_(3)(001)表面最小的吸附能为-0.7991 eV,在FeO(100)表面最小的吸附能为-0.9117 eV.吸附值数据表明AsH_(3)分子在FeO表面比在α-Fe_(2)O_(3)表面吸附更稳定,因此FeO更适合作为AsH_(3)分子的吸附剂.Based on density functional theory,AsH_(3) and O_(2) adsorptions and co-adsorption on theα-Fe_(2)O_(3)(001)and FeO(100)surfaces were systematically investigated.The results indicate that AsH_(3) and O_(2) are more likely to be absorbed at Hollow adsorption site overα-Fe_(2)O_(3)(001)surface.On the FeO(100)surface AsH_(3) is likely to be absorbed at Top O adsorption site,while O_(2) is likely to be absorbed at Hollow adsorption site.O_(2) molecule is activated when O_(2) is adsorbed on theα-Fe_(2)O_(3)(001)and FeO(100)surfaces.It can promote the catalytic oxidation of AsH_(3).The minimum adsorption energies of AsH_(3) on theα-Fe_(2)O_(3)(001)and FeO(100)surfaces are-0.7991 eV and-0.9117 eV,respectively.The adsorption energies of AsH_(3) adsorbed on FeO andα-Fe_(2)O_(3) surfaces show that AsH_(3) molecule adsorbed on FeO is more stable than that onα-Fe_(2)O_(3),so FeO is more suitable thanα-Fe_(2)O_(3) for AsH_(3) adsorption.

关 键 词：密度泛函理论 α-Fe_(2)O_(3)(001) FeO(100) AsH_(3)分子 

分 类 号：O64[理学—物理化学]